A simple model to evaluate energy changes in dilute solutions produced by absorption or emission of light is proposed. The computational scheme exploits some characteristics of the continuum model of liquids and is inserted into ab initio quantum-mechanical programs for isolated molecules. The model is addressed to evaluate changes in thermodynamic properties of the whole solution — while earlier models often consider the solute only — and it presents a detailed decomposition of the phenomenon into successive steps.

On the free energy changes of a solution in light absorption or emission processes

CIMIRAGLIA, Renzo;
1983

Abstract

A simple model to evaluate energy changes in dilute solutions produced by absorption or emission of light is proposed. The computational scheme exploits some characteristics of the continuum model of liquids and is inserted into ab initio quantum-mechanical programs for isolated molecules. The model is addressed to evaluate changes in thermodynamic properties of the whole solution — while earlier models often consider the solute only — and it presents a detailed decomposition of the phenomenon into successive steps.
1983
R., Bonaccorsi; Cimiraglia, Renzo; J., Tomasi
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in SFERA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11392/1808745
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 61
  • ???jsp.display-item.citation.isi??? 65
social impact